#!/usr/bin/env python

'''
mpirun -np 2 python 04-parallel_ccsd_t.py
'''

from pyscf import gto
from pyscf import scf
#from pyscf import cc
from mpi4pyscf import cc


mol = gto.Mole()
mol.atom = [
    [8 , (0. , 0.     , 0.)],
    [1 , (0. , -0.757 , 0.587)],
    [1 , (0. , 0.757  , 0.587)]]
mol.basis = '6-31g'
mol.verbose = 4
mol.build()
mf = scf.RHF(mol).run()

mycc = cc.RCCSD(mf)
mycc.kernel() # ref -76.11934639497464

mycc.ccsd_t() # ref -0.000996423315495604

